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Information card for entry 4133649
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Coordinates | 4133649.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H18 Br Cl N2 O |
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Calculated formula | C13 H18 Br Cl N2 O |
SMILES | c1(cc(c2c(c1)OCCC[NH2+]2)N[C@H](C=C)C)Br.[Cl-] |
Title of publication | Regio- and Enantioselective Iridium-Catalyzed Amination of Racemic Branched Alkyl-Substituted Allylic Acetates with Primary and Secondary Aromatic and Heteroaromatic Amines. |
Authors of publication | Kim, Seung Wook; Schwartz, Leyah A.; Zbieg, Jason R.; Stivala, Craig E.; Krische, Michael J. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 1 |
Pages of publication | 671 - 676 |
a | 7.1967 ± 0.0003 Å |
b | 19.2597 ± 0.0004 Å |
c | 10.445 ± 0.0004 Å |
α | 90° |
β | 105.491 ± 0.005° |
γ | 90° |
Cell volume | 1395.15 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0365 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.0941 |
Weighted residual factors for all reflections included in the refinement | 0.0948 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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